1-(3-cyano-4-ethoxyphenyl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea

• ChemBase编号: 388201
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: n1nc(sc1CNC(=O)Nc1cc(C#N)c(cc1)OCC)CC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)NCc1nnc(s1)CC
• InChI: InChI=1S/C15H17N5O2S/c1-3-13-19-20-14(23-13)9-17-15(21)18-11-5-6-12(22-4-2)10(7-11)8-16/h5-7H,3-4,9H2,1-2H3,(H2,17,18,21)
• InChIKey: JGXYLANSOYZHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-4-ethoxyphenyl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea
• IUPAC传统名: 1-(3-cyano-4-ethoxyphenyl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea
• 别名: N-(3-cyano-4-ethoxyphenyl)-N'-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.768458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.552604
• LogD (pH = 7.4): 1.5526056
• Log P: 1.5526059
• 摩尔折射率: 89.7662 cm^3
• 极化性: 32.716557 Å^3
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.73
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 6